MMsINC Database Search


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MMsINC code: MMs00427664

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1C(NC(=O)C(C)(C)C)C)-c1ccccc1

InChI:

InChI=1/C15H19N3O2/c1-10(16-14(19)15(2,3)4)13-17-12(18-20-13)11-8-6-5-7-9-11/h5-10H,1-4H3,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9778 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.26974	SlogP: 3.0554	Reactive groups: 0

Topological Properties
Globularity: 0.078517	Sterimol/B1: 2.1952	Sterimol/B2: 2.78058	Sterimol/B3: 4.52072
Sterimol/B4: 6.79945	Sterimol/L: 16.7371

Surface and Volume Properties
Accessible surface: 535.896	Positive charged surface: 317.823	Negative charged surface: 218.072	Volume: 274.5
Hydrophobic surface: 392.734	Hydrophilic surface: 143.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.